ethyl 4-{6,7-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate

• ChemBase编号: 498317
• 分子式: C27H31F3N4O4
• 平均质量: 532.5546496
• 单一同位素质量: 532.22974015
• SMILES: c1(nc2c(cc1CNCc1c(C(F)(F)F)cccc1)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CNCc1ccccc1C(F)(F)F)OC
• InChI: InChI=1S/C27H31F3N4O4/c1-4-38-26(35)34-11-9-33(10-12-34)25-20(13-19-14-23(36-2)24(37-3)15-22(19)32-25)17-31-16-18-7-5-6-8-21(18)27(28,29)30/h5-8,13-15,31H,4,9-12,16-17H2,1-3H3
• InChIKey: BCJJHQPBCDDUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6,7-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6,7-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[6,7-dimethoxy-3-({[2-(trifluoromethyl)benzyl]amino}methyl)-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9581091
• LogD (pH = 7.4): 3.6976128
• Log P: 4.7288427
• 摩尔折射率: 138.1756 cm^3
• 极化性: 52.95834 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.74
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5